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[MME] Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies.
CANCELED [SEDQA] Théorie Valence Bond pour la structure électronique et la réactivité
[SEDQA] Excited-state dynamics
[MME] Molecular dynamics with advanced force fields
[MME] Modeling photoactive systems with TDDFT
[SEDQA] Topology : recovering classical concepts from quantum chemistry
[MME] Modeling redox potentials of cations in proteins
[SEDQA] Unimolecular Reactivity: Kinetics and dynamics
[MME] Multi-scale methods for molecular simulations of cellular environments
CANCELED [SEDQA]TD-DFT in action
[MME] Modeling interface reactivity
[SEDQA] Relativistic effects in quantum chemistry
[MME] Hybrid QM/QM’ or QM/MM methodologies
[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
[SEDQA] Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method